766
  Mrv0541 02231214592D          

 15 16  0  0  1  0            999 V2000
    3.8486    1.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106   -1.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515   -1.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640    0.0638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640    0.8888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8486   -0.1912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2322    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322    0.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336    0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1036   -0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586    0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5711    1.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621    1.5409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  1  6  0  0  0
  9 10  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00766

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Clavulanate

> <SYNONYMS>
Clavulanic Acid

> <CHEMICAL_FORMULA>
C8H9NO5

> <MOLECULAR_WEIGHT>
199.1608

> <EXACT_MASS>
199.048072403

> <IUPAC_NAME>
(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1

> <INCHI_KEY>
InChIKey=HZZVJAQRINQKSD-PBFISZAISA-N

> <SMILES>
OC\C=C1/O[C@@H]2CC(=O)N2[C@H]1C(O)=O

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
15.52

> <ALOGPS_LOGP>
-1.2

> <JCHEM_LOGP>
-1.5

> <ALOGPS_LOGS>
0.23

> <JCHEM_POLARIZABILITY>
18.13

> <JCHEM_POLAR_SURFACE_AREA>
87.07

> <JCHEM_REFRACTIVITY>
44.25

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
3.37e+02 g/l

$$$$